MMsINC Database Search


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MMsINC code: MMs01384245

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2c(CN(C1c1ccc(cc1)C(OC)=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C23H21NO4/c1-26-21-10-6-4-8-19(21)24-15-18-7-3-5-9-20(18)28-22(24)16-11-13-17(14-12-16)23(25)27-2/h3-14,22H,15H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.285 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.36015	SlogP: 4.9415	Reactive groups: 0

Topological Properties
Globularity: 0.165418	Sterimol/B1: 2.5227	Sterimol/B2: 2.99684	Sterimol/B3: 7.42031
Sterimol/B4: 7.85749	Sterimol/L: 17.0257

Surface and Volume Properties
Accessible surface: 633.878	Positive charged surface: 422.925	Negative charged surface: 210.953	Volume: 363.25
Hydrophobic surface: 580.357	Hydrophilic surface: 53.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.